GENERAL INFO

Title: H2O2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1746
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula: H 2 O 2
Calculation type: Single point TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -151.574618887 Eh
Zero-point correction 0.027089 Eh
Thermal correction to Energy 0.030276 Eh
Thermal correction to Enthalpy 0.031220 Eh
Thermal correction to Gibbs Free Energy 0.004854 Eh
Sum of electronic and zero-point Energies -151.547530 Eh
Sum of electronic and thermal Energies -151.544343 Eh
Sum of electronic and thermal Enthalpies -151.543399 Eh
Sum of electronic and thermal Free Energies -151.569765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2204 2.1139 0.0001 2.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.4560 -11.0270 -11.0235 -0.4945 -1.7510 3.0967

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